{
     "cells": [
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "# Creating Molecular Graphs in Graphein\n",
                    "\n",
                    "[Graphein](https://github.com/a-r-j/graphein) provides a set of tools for working with molecular graphs. Under the hood, we wrap [RDKit](https://www.rdkit.org/) functions for the graph construction. While the main format used is a [NetworkX](https://networkx.org/) `nx.Graph`, each graph, node & edge has its underlying [RDKit object](https://www.rdkit.org/docs/source/rdkit.Chem.rdchem.html) stored as metadata so RDKit methods can still be used.\n",
                    "\n",
                    "[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/a-r-j/graphein/blob/master/notebooks/molecule_tutorial.ipynb) [![GitHub](https://img.shields.io/badge/-View%20on%20GitHub-181717?logo=github&logoColor=ffffff)](https://github.com/a-r-j/graphein/blob/master/notebooks/molecule_tutorial.ipynb)"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 4,
               "metadata": {},
               "outputs": [],
               "source": [
                    "# Install Graphein if necessary\n",
                    "# !pip install graphein[extras]"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 5,
               "metadata": {},
               "outputs": [
                    {
                         "name": "stderr",
                         "output_type": "stream",
                         "text": [
                              "RDKit WARNING: [14:28:33] Enabling RDKit 2019.09.3 jupyter extensions\n",
                              "[14:28:33] Enabling RDKit 2019.09.3 jupyter extensions\n"
                         ]
                    }
               ],
               "source": [
                    "import networkx as nx\n",
                    "import logging\n",
                    "from rich import inspect, print\n",
                    "logging.getLogger(\"matplotlib\").setLevel(logging.WARNING)\n",
                    "\n",
                    "import graphein.molecule as gm"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "## Config\n",
                    "Similar to [Protein Graph Construction](https://graphein.ai/notebooks/residue_graphs.html), configuration of small molecule graphs is controlled by a [`MoleculeGraphConfig`]() object."
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 6,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"color: #000080; text-decoration-color: #000080\">╭───────────────── </span><span style=\"color: #000080; text-decoration-color: #000080; font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">class</span><span style=\"color: #000000; text-decoration-color: #000000\"> </span><span style=\"color: #008000; text-decoration-color: #008000\">'graphein.molecule.config.MoleculeGraphConfig'</span><span style=\"color: #000080; text-decoration-color: #000080; font-weight: bold\">&gt;</span><span style=\"color: #000080; text-decoration-color: #000080\"> ──────────────────╮</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008080; text-decoration-color: #008080\">Config Object for Molecule Structure Graph Construction.</span>                                  <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                                                                           <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">╭───────────────────────────────────────────────────────────────────────────────────────╮</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">MoleculeGraphConfig</span><span style=\"font-weight: bold\">(</span><span style=\"color: #808000; text-decoration-color: #808000\">verbose</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>, <span style=\"color: #808000; text-decoration-color: #808000\">add_hs</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>, <span style=\"color: #808000; text-decoration-color: #808000\">generate_conformer</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,            <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #808000; text-decoration-color: #808000\">edge_construction_functions</span>=<span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_fully_connected_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f9d0</span><span style=\"font-weight: bold\">&gt;</span>,  <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_k_nn_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593fa60</span><span style=\"font-weight: bold\">&gt;</span>, <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_distance_threshold at </span>     <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f940</span><span style=\"font-weight: bold\">&gt;</span>, <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_atom_bonds at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f550</span><span style=\"font-weight: bold\">&gt;]</span>,                        <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #808000; text-decoration-color: #808000\">node_metadata_functions</span>=<span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> atom_type_one_hot at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c56e1f70</span><span style=\"font-weight: bold\">&gt;]</span>,             <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #808000; text-decoration-color: #808000\">edge_metadata_functions</span>=<span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>, <span style=\"color: #808000; text-decoration-color: #808000\">graph_metadata_functions</span>=<span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span><span style=\"font-weight: bold\">)</span>                          <span style=\"color: #008000; text-decoration-color: #008000\">│</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #008000; text-decoration-color: #008000\">╰───────────────────────────────────────────────────────────────────────────────────────╯</span> <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                                                                           <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                      <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">add_hs</span> = <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>                                                       <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span> <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">edge_construction_functions</span> = <span style=\"font-weight: bold\">[</span>                                                           <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                   <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_fully_connected_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f9d0</span><span style=\"font-weight: bold\">&gt;</span>, <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                   <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_k_nn_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593fa60</span><span style=\"font-weight: bold\">&gt;</span>,            <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                   <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_distance_threshold at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f940</span><span style=\"font-weight: bold\">&gt;</span>,    <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                                   <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_atom_bonds at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f550</span><span style=\"font-weight: bold\">&gt;</span>             <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                               <span style=\"font-weight: bold\">]</span>                                                           <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>     <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">edge_metadata_functions</span> = <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>                                                        <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>          <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">generate_conformer</span> = <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>                                                       <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>    <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">graph_metadata_functions</span> = <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>                                                        <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>     <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">node_metadata_functions</span> = <span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> atom_type_one_hot at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c56e1f70</span><span style=\"font-weight: bold\">&gt;]</span>            <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">│</span>                     <span style=\"color: #808000; text-decoration-color: #808000; font-style: italic\">verbose</span> = <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>                                                       <span style=\"color: #000080; text-decoration-color: #000080\">│</span>\n",
                                   "<span style=\"color: #000080; text-decoration-color: #000080\">╰───────────────────────────────────────────────────────────────────────────────────────────╯</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[34m╭─\u001b[0m\u001b[34m──────────────── \u001b[0m\u001b[1;34m<\u001b[0m\u001b[1;95mclass\u001b[0m\u001b[39m \u001b[0m\u001b[32m'graphein.molecule.config.MoleculeGraphConfig'\u001b[0m\u001b[1;34m>\u001b[0m\u001b[34m ─────────────────\u001b[0m\u001b[34m─╮\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[36mConfig Object for Molecule Structure Graph Construction.\u001b[0m                                  \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                                                                           \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m╭───────────────────────────────────────────────────────────────────────────────────────╮\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[1;35mMoleculeGraphConfig\u001b[0m\u001b[1m(\u001b[0m\u001b[33mverbose\u001b[0m=\u001b[3;91mFalse\u001b[0m, \u001b[33madd_hs\u001b[0m=\u001b[3;91mFalse\u001b[0m, \u001b[33mgenerate_conformer\u001b[0m=\u001b[3;91mFalse\u001b[0m,            \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[33medge_construction_functions\u001b[0m=\u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_fully_connected_edges at \u001b[0m\u001b[1;36m0x7f10c593f9d0\u001b[0m\u001b[1m>\u001b[0m,  \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_k_nn_edges at \u001b[0m\u001b[1;36m0x7f10c593fa60\u001b[0m\u001b[1m>\u001b[0m, \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_distance_threshold at \u001b[0m     \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[1;36m0x7f10c593f940\u001b[0m\u001b[1m>\u001b[0m, \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_atom_bonds at \u001b[0m\u001b[1;36m0x7f10c593f550\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m,                        \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[33mnode_metadata_functions\u001b[0m=\u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m atom_type_one_hot at \u001b[0m\u001b[1;36m0x7f10c56e1f70\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m,             \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[33medge_metadata_functions\u001b[0m=\u001b[3;35mNone\u001b[0m, \u001b[33mgraph_metadata_functions\u001b[0m=\u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m                          \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[32m╰───────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                                                                           \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                      \u001b[3;33madd_hs\u001b[0m = \u001b[3;91mFalse\u001b[0m                                                       \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m \u001b[3;33medge_construction_functions\u001b[0m = \u001b[1m[\u001b[0m                                                           \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                   \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_fully_connected_edges at \u001b[0m\u001b[1;36m0x7f10c593f9d0\u001b[0m\u001b[1m>\u001b[0m, \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                   \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_k_nn_edges at \u001b[0m\u001b[1;36m0x7f10c593fa60\u001b[0m\u001b[1m>\u001b[0m,            \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                   \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_distance_threshold at \u001b[0m\u001b[1;36m0x7f10c593f940\u001b[0m\u001b[1m>\u001b[0m,    \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                                   \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_atom_bonds at \u001b[0m\u001b[1;36m0x7f10c593f550\u001b[0m\u001b[1m>\u001b[0m             \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                               \u001b[1m]\u001b[0m                                                           \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m     \u001b[3;33medge_metadata_functions\u001b[0m = \u001b[3;35mNone\u001b[0m                                                        \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m          \u001b[3;33mgenerate_conformer\u001b[0m = \u001b[3;91mFalse\u001b[0m                                                       \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m    \u001b[3;33mgraph_metadata_functions\u001b[0m = \u001b[3;35mNone\u001b[0m                                                        \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m     \u001b[3;33mnode_metadata_functions\u001b[0m = \u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m atom_type_one_hot at \u001b[0m\u001b[1;36m0x7f10c56e1f70\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m            \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m│\u001b[0m                     \u001b[3;33mverbose\u001b[0m = \u001b[3;91mFalse\u001b[0m                                                       \u001b[34m│\u001b[0m\n",
                                   "\u001b[34m╰───────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "config = gm.MoleculeGraphConfig()\n",
                    "inspect(config)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "## Creating Graphs\n",
                    "\n",
                    "### Creating a Molecular Graph from SMILES\n",
                    "\n",
                    "Let's take a look at a simple molecule, acetylsalicylic acid (or aspirin as it's more commonly known)."
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 7,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">Graph named <span style=\"color: #008000; text-decoration-color: #008000\">'CC(=O)OC1=CC=CC=C1C(=O)O'</span> with <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">13</span> nodes and <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">13</span> edges\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "Graph named \u001b[32m'CC\u001b[0m\u001b[32m(\u001b[0m\u001b[32m=O\u001b[0m\u001b[32m)\u001b[0m\u001b[32mOC1\u001b[0m\u001b[32m=\u001b[0m\u001b[32mCC\u001b[0m\u001b[32m=\u001b[0m\u001b[32mCC\u001b[0m\u001b[32m=\u001b[0m\u001b[32mC1C\u001b[0m\u001b[32m(\u001b[0m\u001b[32m=O\u001b[0m\u001b[32m)\u001b[0m\u001b[32mO'\u001b[0m with \u001b[1;36m13\u001b[0m nodes and \u001b[1;36m13\u001b[0m edges\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "image/png": 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",
                              "text/plain": [
                                   "<rdkit.Chem.rdchem.Mol at 0x7f10c5030340>"
                              ]
                         },
                         "execution_count": 7,
                         "metadata": {},
                         "output_type": "execute_result"
                    },
                    {
                         "data": {
                              "image/png": 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",
                              "text/plain": [
                                   "<Figure size 432x288 with 1 Axes>"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "graph = gm.construct_graph(smiles=\"CC(=O)OC1=CC=CC=C1C(=O)O\", config=config)\n",
                    "print(graph)\n",
                    "nx.draw(graph)\n",
                    "graph.graph[\"rdmol\"]"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "Molecule features are stored as dictionaries on the graph, nodes and edges."
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 8,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030460</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030460\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50304c0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50304c0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">8</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'O'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030520</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m8\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'O'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030520\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">8</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'O'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030580</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m8\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'O'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030580\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50305e0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50305e0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030640</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030640\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50306a0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50306a0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030700</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030700\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
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                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030760</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030760\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50307c0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50307c0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030820</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030820\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">8</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'O'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030880</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m8\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'O'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030880\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">8</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'O'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50308e0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m8\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'O'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50308e0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "# Node metadata\n",
                    "for n, d in graph.nodes(data=True):\n",
                    "    print(d)"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 9,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030dc0</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030dc0\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030e20</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030e20\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030e80</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030e80\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030ee0</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030ee0\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030f40</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030f40\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5048280</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5048280\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030fa0</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030fa0\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
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                         "output_type": "display_data"
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                         "data": {
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5048040</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5048040\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50480a0</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50480a0\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5048100</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5048100\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5048160</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5048160\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c50481c0</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c50481c0\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span><span style=\"font-weight: bold\">}</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5048220</span><span style=\"font-weight: bold\">&gt;}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'bond'\u001b[0m\u001b[1m}\u001b[0m, \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5048220\u001b[0m\u001b[1m>\u001b[0m\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "# Edge metadata\n",
                    "for u, v, d in graph.edges(data=True):\n",
                    "    print(d)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "### Creating a Molecular Graph from an SDF File\n",
                    "\n",
                    "As SDFs & Mol2 files provide coordinates, we can draw the graph in 3D."
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 10,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">Graph named <span style=\"color: #008000; text-decoration-color: #008000\">'long_test'</span> with <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">20</span> nodes and <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">21</span> edges\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "Graph named \u001b[32m'long_test'\u001b[0m with \u001b[1;36m20\u001b[0m nodes and \u001b[1;36m21\u001b[0m edges\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "image/png": "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",
                              "text/plain": [
                                   "<rdkit.Chem.rdchem.Mol at 0x7f10c4e68d00>"
                              ]
                         },
                         "execution_count": 10,
                         "metadata": {},
                         "output_type": "execute_result"
                    }
               ],
               "source": [
                    "graph = gm.construct_graph(path=\"../tests/molecule/test_data/long_test.sdf\", config=config)\n",
                    "print(graph)\n",
                    "graph.graph[\"rdmol\"]"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 11,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "application/vnd.plotly.v1+json": {
                                   "config": {
                                        "plotlyServerURL": "https://plot.ly"
                                   },
                                   "data": [
                                        {
                                             "hoverinfo": "text+x+y+z",
                                             "marker": {
                                                  "color": [
                                                       [
                                                            0.610667,
                                                            0.090204,
                                                            0.619951,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
                                                            1
                                                       ],
                                                       [
                                                            0.050383,
                                                            0.029803,
                                                            0.527975,
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                                                       "bgcolor": "#E5ECF6",
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                                                            "gridcolor": "white",
                                                            "linecolor": "white",
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                                                  "title": {
                                                       "x": 0.05
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                                                  "xaxis": {
                                                       "automargin": true,
                                                       "gridcolor": "white",
                                                       "linecolor": "white",
                                                       "ticks": "",
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                                                  "yaxis": {
                                                       "automargin": true,
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                                        },
                                        "width": 620
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                              }
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "gm.plotly_molecular_graph(graph)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "### Creating a Molecular Graph from a Mol2 File"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 12,
               "metadata": {},
               "outputs": [
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\">Graph named <span style=\"color: #008000; text-decoration-color: #008000\">'short_test'</span> with <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span> nodes and <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span> edges\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "Graph named \u001b[32m'short_test'\u001b[0m with \u001b[1;36m3\u001b[0m nodes and \u001b[1;36m2\u001b[0m edges\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
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                              "text/plain": [
                                   "<rdkit.Chem.rdchem.Mol at 0x7f10c4ce2100>"
                              ]
                         },
                         "execution_count": 12,
                         "metadata": {},
                         "output_type": "execute_result"
                    }
               ],
               "source": [
                    "graph = gm.construct_graph(path=\"../tests/molecule/test_data/short_test.mol2\", config=config)\n",
                    "print(graph)\n",
                    "graph.graph[\"rdmol\"]"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 13,
               "metadata": {},
               "outputs": [
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                         "metadata": {},
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               ],
               "source": [
                    "gm.plotly_molecular_graph(graph)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "## Adding Features\n",
                    "Graphein can add lots of features to graph nodes and edges from RDKit\n",
                    "\n",
                    "### Node Features\n",
                    "\n",
                    "\n"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 14,
               "metadata": {},
               "outputs": [
                    {
                         "name": "stderr",
                         "output_type": "stream",
                         "text": [
                              "INFO:graphein.molecule.edges.distance:Found: 3 KNN edges\n",
                              "INFO:graphein.molecule.edges.distance:Found: 9 distance edges for radius 5.0\n"
                         ]
                    },
                    {
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c4e35d60</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span> <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.9862</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.257</span> , <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.1905</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'mass'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">12.011</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'explicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'implicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_explicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_implicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_num_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_radical_electrons'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'formal_charge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'hybridization'</span>: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_aromatic'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_isotope'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'chiral_tag'</span>: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_5'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_7'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
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                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c4e35d60\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m \u001b[1;36m0.9862\u001b[0m, \u001b[1;36m-0.257\u001b[0m , \u001b[1;36m-0.1905\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'mass'\u001b[0m: \u001b[1;36m12.011\u001b[0m,\n",
                                   "    \u001b[32m'degree'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'total_degree'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'total_valence'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'explicit_valence'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'implicit_valence'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'num_explicit_h'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'num_implicit_h'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'total_num_h'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'num_radical_electrons'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'formal_charge'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'hybridization'\u001b[0m: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    \u001b[32m'is_aromatic'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_isotope'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'is_ring'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'chiral_tag'\u001b[0m: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    \u001b[32m'is_ring_5'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_ring_7'\u001b[0m: \u001b[3;91mFalse\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                         "output_type": "display_data"
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                         "data": {
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                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'C'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c4e359a0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.2052</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.2236</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.6206</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'mass'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">12.011</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'explicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'implicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_explicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_implicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_num_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_radical_electrons'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'formal_charge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'hybridization'</span>: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_aromatic'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_isotope'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'chiral_tag'</span>: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_5'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_7'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m6\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'C'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c4e359a0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m-0.2052\u001b[0m,  \u001b[1;36m0.2236\u001b[0m,  \u001b[1;36m0.6206\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'mass'\u001b[0m: \u001b[1;36m12.011\u001b[0m,\n",
                                   "    \u001b[32m'degree'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'total_degree'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'total_valence'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'explicit_valence'\u001b[0m: \u001b[1;36m4\u001b[0m,\n",
                                   "    \u001b[32m'implicit_valence'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'num_explicit_h'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'num_implicit_h'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'total_num_h'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'num_radical_electrons'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'formal_charge'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'hybridization'\u001b[0m: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    \u001b[32m'is_aromatic'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_isotope'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'is_ring'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'chiral_tag'\u001b[0m: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    \u001b[32m'is_ring_5'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_ring_7'\u001b[0m: \u001b[3;91mFalse\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
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                         "output_type": "display_data"
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                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atomic_num'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">7</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'element'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'N'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol_atom'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Atom</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c4e358e0</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-1.4201</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.2357</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.1847</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'atom_type_one_hot'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span><span style=\"font-weight: bold\">])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'mass'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">14.007</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_degree'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'explicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'implicit_valence'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_explicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_implicit_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'total_num_h'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'num_radical_electrons'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'formal_charge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'hybridization'</span>: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_aromatic'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_isotope'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'chiral_tag'</span>: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_5'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'is_ring_7'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'atomic_num'\u001b[0m: \u001b[1;36m7\u001b[0m,\n",
                                   "    \u001b[32m'element'\u001b[0m: \u001b[32m'N'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol_atom'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Atom\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c4e358e0\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m-1.4201\u001b[0m,  \u001b[1;36m0.2357\u001b[0m, \u001b[1;36m-0.1847\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'atom_type_one_hot'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m1\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m, \u001b[1;36m0\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'mass'\u001b[0m: \u001b[1;36m14.007\u001b[0m,\n",
                                   "    \u001b[32m'degree'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'total_degree'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'total_valence'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'explicit_valence'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'implicit_valence'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'num_explicit_h'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'num_implicit_h'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'total_num_h'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'num_radical_electrons'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'formal_charge'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'hybridization'\u001b[0m: rdkit.Chem.rdchem.HybridizationType.SP3,\n",
                                   "    \u001b[32m'is_aromatic'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_isotope'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'is_ring'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'chiral_tag'\u001b[0m: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED,\n",
                                   "    \u001b[32m'is_ring_5'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'is_ring_7'\u001b[0m: \u001b[3;91mFalse\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "from functools import partial\n",
                    "\n",
                    "config = gm.MoleculeGraphConfig(\n",
                    "    node_metadata_functions=[\n",
                    "        gm.atom_type_one_hot,\n",
                    "        gm.atomic_mass,\n",
                    "        gm.degree,\n",
                    "        gm.total_degree,\n",
                    "        gm.total_valence,\n",
                    "        gm.explicit_valence,\n",
                    "        gm.implicit_valence,\n",
                    "        gm.num_explicit_h,\n",
                    "        gm.num_implicit_h,\n",
                    "        gm.total_num_h,\n",
                    "        gm.num_radical_electrons,\n",
                    "        gm.formal_charge,\n",
                    "        gm.hybridization,\n",
                    "        gm.is_aromatic,\n",
                    "        gm.is_isotope,\n",
                    "        gm.is_ring,\n",
                    "        gm.chiral_tag,\n",
                    "        partial(gm.is_ring_size, ring_size=5),\n",
                    "        partial(gm.is_ring_size, ring_size=7)\n",
                    "    ]\n",
                    ")\n",
                    "graph = gm.construct_graph(path=\"../tests/molecule/test_data/short_test.mol2\", config=config)\n",
                    "\n",
                    "for n, d in graph.nodes(data=True):\n",
                    "    print(d)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "### Edge Features"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 15,
               "metadata": {},
               "outputs": [
                    {
                         "name": "stderr",
                         "output_type": "stream",
                         "text": [
                              "INFO:graphein.molecule.edges.distance:Found: 3 KNN edges\n",
                              "INFO:graphein.molecule.edges.distance:Found: 9 distance edges for radius 5.0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-C:0\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:0-N:2\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge C:1-C:1\n",
                              "DEBUG:graphein.molecule.features.edges.bonds:No RDKit bond found on edge N:2-N:2\n"
                         ]
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'aromatic'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'aromatic'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;35mNone\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'k_nn_1'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c4e68820</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: rdkit.Chem.rdchem.BondType.SINGLE,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'_aromatic'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: rdkit.Chem.rdchem.BondStereo.STEREONONE,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'bond'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m, \u001b[32m'k_nn_1'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c4e68820\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: rdkit.Chem.rdchem.BondType.SINGLE,\n",
                                   "    \u001b[32m'_aromatic'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: rdkit.Chem.rdchem.BondStereo.STEREONONE,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;91mFalse\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'aromatic'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'aromatic'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;35mNone\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'aromatic'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'aromatic'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;35mNone\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'k_nn_1'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Bond</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c4cb6220</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: rdkit.Chem.rdchem.BondType.SINGLE,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'_aromatic'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: rdkit.Chem.rdchem.BondStereo.STEREONONE,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'bond'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m, \u001b[32m'k_nn_1'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Bond\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c4cb6220\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: rdkit.Chem.rdchem.BondType.SINGLE,\n",
                                   "    \u001b[32m'_aromatic'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: rdkit.Chem.rdchem.BondStereo.STEREONONE,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;91mFalse\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;91mFalse\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'kind'</span>: <span style=\"font-weight: bold\">{</span><span style=\"color: #008000; text-decoration-color: #008000\">'distance_threshold'</span>, <span style=\"color: #008000; text-decoration-color: #008000\">'fully_connected'</span><span style=\"font-weight: bold\">}</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_type'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'aromatic'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'conjugated'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'bond_stereo'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_5'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ring_size_7'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'kind'\u001b[0m: \u001b[1m{\u001b[0m\u001b[32m'distance_threshold'\u001b[0m, \u001b[32m'fully_connected'\u001b[0m\u001b[1m}\u001b[0m,\n",
                                   "    \u001b[32m'bond_type'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'aromatic'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'conjugated'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'bond_stereo'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_5'\u001b[0m: \u001b[3;35mNone\u001b[0m,\n",
                                   "    \u001b[32m'ring_size_7'\u001b[0m: \u001b[3;35mNone\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "config = gm.MoleculeGraphConfig(\n",
                    "    edge_metadata_functions=[\n",
                    "        gm.add_bond_type,\n",
                    "        gm.bond_is_aromatic,\n",
                    "        gm.bond_is_conjugated,\n",
                    "        gm.bond_is_in_ring,\n",
                    "        gm.bond_stereo,\n",
                    "        partial(gm.bond_is_in_ring_size, ring_size=5),\n",
                    "        partial(gm.bond_is_in_ring_size, ring_size=7)\n",
                    "    ]\n",
                    ")\n",
                    "graph = gm.construct_graph(path=\"../tests/molecule/test_data/short_test.mol2\", config=config)\n",
                    "\n",
                    "for u, v, d in graph.edges(data=True):\n",
                    "    print(d)"
               ]
          },
          {
               "cell_type": "markdown",
               "metadata": {},
               "source": [
                    "### Graph Features\n",
                    "Global descriptors of the molecule computed by RDKit can be added to the graph too!"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": 16,
               "metadata": {},
               "outputs": [
                    {
                         "name": "stderr",
                         "output_type": "stream",
                         "text": [
                              "INFO:graphein.molecule.edges.distance:Found: 3 KNN edges\n",
                              "INFO:graphein.molecule.edges.distance:Found: 9 distance edges for radius 5.0\n"
                         ]
                    },
                    {
                         "data": {
                              "text/html": [
                                   "<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"><span style=\"font-weight: bold\">{</span>\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'name'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'short_test'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'rdmol'</span>: <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">rdkit.Chem.rdchem.Mol</span><span style=\"color: #000000; text-decoration-color: #000000\"> object at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5030820</span><span style=\"font-weight: bold\">&gt;</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'coords'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">array</span><span style=\"font-weight: bold\">([[</span> <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.9862</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.257</span> , <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.1905</span><span style=\"font-weight: bold\">]</span>,\n",
                                   "       <span style=\"font-weight: bold\">[</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.2052</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.2236</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.6206</span><span style=\"font-weight: bold\">]</span>,\n",
                                   "       <span style=\"font-weight: bold\">[</span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-1.4201</span>,  <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.2357</span>, <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.1847</span><span style=\"font-weight: bold\">]])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'smiles'</span>: <span style=\"color: #008000; text-decoration-color: #008000\">'CCN'</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'config'</span>: <span style=\"color: #800080; text-decoration-color: #800080; font-weight: bold\">MoleculeGraphConfig</span><span style=\"font-weight: bold\">(</span><span style=\"color: #808000; text-decoration-color: #808000\">verbose</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>, <span style=\"color: #808000; text-decoration-color: #808000\">add_hs</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>, <span style=\"color: #808000; text-decoration-color: #808000\">generate_conformer</span>=<span style=\"color: #ff0000; text-decoration-color: #ff0000; font-style: italic\">False</span>, \n",
                                   "<span style=\"color: #808000; text-decoration-color: #808000\">edge_construction_functions</span>=<span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_fully_connected_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f9d0</span><span style=\"font-weight: bold\">&gt;</span>, \n",
                                   "<span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_k_nn_edges at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593fa60</span><span style=\"font-weight: bold\">&gt;</span>, <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_distance_threshold at </span>\n",
                                   "<span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f940</span><span style=\"font-weight: bold\">&gt;</span>, <span style=\"font-weight: bold\">&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> add_atom_bonds at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c593f550</span><span style=\"font-weight: bold\">&gt;]</span>, \n",
                                   "<span style=\"color: #808000; text-decoration-color: #808000\">node_metadata_functions</span>=<span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> atom_type_one_hot at </span><span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c56e1f70</span><span style=\"font-weight: bold\">&gt;]</span>, \n",
                                   "<span style=\"color: #808000; text-decoration-color: #808000\">edge_metadata_functions</span>=<span style=\"color: #800080; text-decoration-color: #800080; font-style: italic\">None</span>, <span style=\"color: #808000; text-decoration-color: #808000\">graph_metadata_functions</span>=<span style=\"font-weight: bold\">[&lt;</span><span style=\"color: #ff00ff; text-decoration-color: #ff00ff; font-weight: bold\">function</span><span style=\"color: #000000; text-decoration-color: #000000\"> mol_descriptors at </span>\n",
                                   "<span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0x7f10c5945280</span><span style=\"font-weight: bold\">&gt;])</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MaxEStateIndex'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4.847222222222222</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MinEStateIndex'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.75</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MaxAbsEStateIndex'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4.847222222222222</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MinAbsEStateIndex'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.75</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'qed'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.40623709538988323</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MolWt'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">45.084999999999994</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'HeavyAtomMolWt'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">38.028999999999996</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'ExactMolWt'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">45.057849223999995</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumValenceElectrons'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">20</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumRadicalElectrons'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MaxPartialCharge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.010576265829206462</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MinPartialCharge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.3307484184390755</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MaxAbsPartialCharge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.3307484184390755</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MinAbsPartialCharge'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.010576265829206462</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'FpDensityMorgan1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'FpDensityMorgan2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'FpDensityMorgan3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'BalabanJ'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.6329931618554523</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'BertzCT'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.7548875021634682</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi0'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.7071067811865475</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi0n'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.284457050376173</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi0v'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.284457050376173</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.4142135623730951</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi1n'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.1153550716504106</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi1v'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.1153550716504106</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi2n'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.408248290463863</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi2v'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.408248290463863</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi3n'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi3v'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi4n'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Chi4v'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'HallKierAlpha'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.04</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Ipc'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.7548875021634682</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Kappa1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.9600000000000004</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Kappa2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.96</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'Kappa3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.9600000000000033</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'LabuteASA'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">20.444083839238875</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">5.733667477162185</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA10'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA11'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA12'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA13'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA14'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA4'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA5'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA6'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.923737199690624</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA7'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.544756405912575</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA8'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'PEOE_VSA9'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA10'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA4'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">5.733667477162185</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA5'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.923737199690624</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA6'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.544756405912575</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA7'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA8'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SMR_VSA9'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">5.733667477162185</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA10'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA11'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA12'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.544756405912575</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA4'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA5'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.923737199690624</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA6'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA7'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA8'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'SlogP_VSA9'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'TPSA'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">26.02</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA10'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA11'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA4'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.544756405912575</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA5'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA6'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA7'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">6.923737199690624</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA8'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'EState_VSA9'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">5.733667477162185</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState10'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState4'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">4.847222222222222</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState5'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState6'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState7'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState8'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2.6527777777777777</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'VSA_EState9'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'FractionCSP3'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1.0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'HeavyAtomCount'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">3</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NHOHCount'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">2</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NOCount'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAliphaticCarbocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAliphaticHeterocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAliphaticRings'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAromaticCarbocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAromaticHeterocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumAromaticRings'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumHAcceptors'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumHDonors'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumHeteroatoms'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumRotatableBonds'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumSaturatedCarbocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumSaturatedHeterocycles'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'NumSaturatedRings'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'RingCount'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MolLogP'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">-0.03499999999999981</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'MolMR'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">14.728400000000002</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Al_COO'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Al_OH'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Al_OH_noTert'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_ArN'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ar_COO'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ar_N'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ar_NH'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ar_OH'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_COO'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_COO2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_C_O'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_C_O_noCOO'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_C_S'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_HOCCN'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Imine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_NH0'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_NH1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_NH2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">1</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_N_O'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ndealkylation1'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Ndealkylation2'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_Nhpyrrole'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_SH'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_aldehyde'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_alkyl_carbamate'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_alkyl_halide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_allylic_oxid'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_amide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_amidine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_aniline'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_aryl_methyl'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_azide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_azo'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_barbitur'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_benzene'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_benzodiazepine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_bicyclic'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_diazo'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_dihydropyridine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_epoxide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_ester'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_ether'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_furan'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_guanido'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_halogen'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_hdrzine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_hdrzone'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_imidazole'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_imide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_isocyan'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_isothiocyan'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_ketone'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_ketone_Topliss'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_lactam'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_lactone'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_methoxy'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_morpholine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_nitrile'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_nitro'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_nitro_arom'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_nitro_arom_nonortho'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_nitroso'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_oxazole'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_oxime'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_para_hydroxylation'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_phenol'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_phenol_noOrthoHbond'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_phos_acid'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_phos_ester'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_piperdine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_piperzine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_priamide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_prisulfonamd'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_pyridine'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_quatN'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_sulfide'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_sulfonamd'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_sulfone'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_term_acetylene'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_tetrazole'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_thiazole'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_thiocyan'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_thiophene'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_unbrch_alkane'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>,\n",
                                   "    <span style=\"color: #008000; text-decoration-color: #008000\">'fr_urea'</span>: <span style=\"color: #008080; text-decoration-color: #008080; font-weight: bold\">0</span>\n",
                                   "<span style=\"font-weight: bold\">}</span>\n",
                                   "</pre>\n"
                              ],
                              "text/plain": [
                                   "\u001b[1m{\u001b[0m\n",
                                   "    \u001b[32m'name'\u001b[0m: \u001b[32m'short_test'\u001b[0m,\n",
                                   "    \u001b[32m'rdmol'\u001b[0m: \u001b[1m<\u001b[0m\u001b[1;95mrdkit.Chem.rdchem.Mol\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f10c5030820\u001b[0m\u001b[1m>\u001b[0m,\n",
                                   "    \u001b[32m'coords'\u001b[0m: \u001b[1;35marray\u001b[0m\u001b[1m(\u001b[0m\u001b[1m[\u001b[0m\u001b[1m[\u001b[0m \u001b[1;36m0.9862\u001b[0m, \u001b[1;36m-0.257\u001b[0m , \u001b[1;36m-0.1905\u001b[0m\u001b[1m]\u001b[0m,\n",
                                   "       \u001b[1m[\u001b[0m\u001b[1;36m-0.2052\u001b[0m,  \u001b[1;36m0.2236\u001b[0m,  \u001b[1;36m0.6206\u001b[0m\u001b[1m]\u001b[0m,\n",
                                   "       \u001b[1m[\u001b[0m\u001b[1;36m-1.4201\u001b[0m,  \u001b[1;36m0.2357\u001b[0m, \u001b[1;36m-0.1847\u001b[0m\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'smiles'\u001b[0m: \u001b[32m'CCN'\u001b[0m,\n",
                                   "    \u001b[32m'config'\u001b[0m: \u001b[1;35mMoleculeGraphConfig\u001b[0m\u001b[1m(\u001b[0m\u001b[33mverbose\u001b[0m=\u001b[3;91mFalse\u001b[0m, \u001b[33madd_hs\u001b[0m=\u001b[3;91mFalse\u001b[0m, \u001b[33mgenerate_conformer\u001b[0m=\u001b[3;91mFalse\u001b[0m, \n",
                                   "\u001b[33medge_construction_functions\u001b[0m=\u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_fully_connected_edges at \u001b[0m\u001b[1;36m0x7f10c593f9d0\u001b[0m\u001b[1m>\u001b[0m, \n",
                                   "\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_k_nn_edges at \u001b[0m\u001b[1;36m0x7f10c593fa60\u001b[0m\u001b[1m>\u001b[0m, \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_distance_threshold at \u001b[0m\n",
                                   "\u001b[1;36m0x7f10c593f940\u001b[0m\u001b[1m>\u001b[0m, \u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m add_atom_bonds at \u001b[0m\u001b[1;36m0x7f10c593f550\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m, \n",
                                   "\u001b[33mnode_metadata_functions\u001b[0m=\u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m atom_type_one_hot at \u001b[0m\u001b[1;36m0x7f10c56e1f70\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m, \n",
                                   "\u001b[33medge_metadata_functions\u001b[0m=\u001b[3;35mNone\u001b[0m, \u001b[33mgraph_metadata_functions\u001b[0m=\u001b[1m[\u001b[0m\u001b[1m<\u001b[0m\u001b[1;95mfunction\u001b[0m\u001b[39m mol_descriptors at \u001b[0m\n",
                                   "\u001b[1;36m0x7f10c5945280\u001b[0m\u001b[1m>\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m,\n",
                                   "    \u001b[32m'MaxEStateIndex'\u001b[0m: \u001b[1;36m4.847222222222222\u001b[0m,\n",
                                   "    \u001b[32m'MinEStateIndex'\u001b[0m: \u001b[1;36m0.75\u001b[0m,\n",
                                   "    \u001b[32m'MaxAbsEStateIndex'\u001b[0m: \u001b[1;36m4.847222222222222\u001b[0m,\n",
                                   "    \u001b[32m'MinAbsEStateIndex'\u001b[0m: \u001b[1;36m0.75\u001b[0m,\n",
                                   "    \u001b[32m'qed'\u001b[0m: \u001b[1;36m0.40623709538988323\u001b[0m,\n",
                                   "    \u001b[32m'MolWt'\u001b[0m: \u001b[1;36m45.084999999999994\u001b[0m,\n",
                                   "    \u001b[32m'HeavyAtomMolWt'\u001b[0m: \u001b[1;36m38.028999999999996\u001b[0m,\n",
                                   "    \u001b[32m'ExactMolWt'\u001b[0m: \u001b[1;36m45.057849223999995\u001b[0m,\n",
                                   "    \u001b[32m'NumValenceElectrons'\u001b[0m: \u001b[1;36m20\u001b[0m,\n",
                                   "    \u001b[32m'NumRadicalElectrons'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'MaxPartialCharge'\u001b[0m: \u001b[1;36m-0.010576265829206462\u001b[0m,\n",
                                   "    \u001b[32m'MinPartialCharge'\u001b[0m: \u001b[1;36m-0.3307484184390755\u001b[0m,\n",
                                   "    \u001b[32m'MaxAbsPartialCharge'\u001b[0m: \u001b[1;36m0.3307484184390755\u001b[0m,\n",
                                   "    \u001b[32m'MinAbsPartialCharge'\u001b[0m: \u001b[1;36m0.010576265829206462\u001b[0m,\n",
                                   "    \u001b[32m'FpDensityMorgan1'\u001b[0m: \u001b[1;36m2.0\u001b[0m,\n",
                                   "    \u001b[32m'FpDensityMorgan2'\u001b[0m: \u001b[1;36m2.0\u001b[0m,\n",
                                   "    \u001b[32m'FpDensityMorgan3'\u001b[0m: \u001b[1;36m2.0\u001b[0m,\n",
                                   "    \u001b[32m'BalabanJ'\u001b[0m: \u001b[1;36m1.6329931618554523\u001b[0m,\n",
                                   "    \u001b[32m'BertzCT'\u001b[0m: \u001b[1;36m2.7548875021634682\u001b[0m,\n",
                                   "    \u001b[32m'Chi0'\u001b[0m: \u001b[1;36m2.7071067811865475\u001b[0m,\n",
                                   "    \u001b[32m'Chi0n'\u001b[0m: \u001b[1;36m2.284457050376173\u001b[0m,\n",
                                   "    \u001b[32m'Chi0v'\u001b[0m: \u001b[1;36m2.284457050376173\u001b[0m,\n",
                                   "    \u001b[32m'Chi1'\u001b[0m: \u001b[1;36m1.4142135623730951\u001b[0m,\n",
                                   "    \u001b[32m'Chi1n'\u001b[0m: \u001b[1;36m1.1153550716504106\u001b[0m,\n",
                                   "    \u001b[32m'Chi1v'\u001b[0m: \u001b[1;36m1.1153550716504106\u001b[0m,\n",
                                   "    \u001b[32m'Chi2n'\u001b[0m: \u001b[1;36m0.408248290463863\u001b[0m,\n",
                                   "    \u001b[32m'Chi2v'\u001b[0m: \u001b[1;36m0.408248290463863\u001b[0m,\n",
                                   "    \u001b[32m'Chi3n'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'Chi3v'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'Chi4n'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'Chi4v'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'HallKierAlpha'\u001b[0m: \u001b[1;36m-0.04\u001b[0m,\n",
                                   "    \u001b[32m'Ipc'\u001b[0m: \u001b[1;36m2.7548875021634682\u001b[0m,\n",
                                   "    \u001b[32m'Kappa1'\u001b[0m: \u001b[1;36m2.9600000000000004\u001b[0m,\n",
                                   "    \u001b[32m'Kappa2'\u001b[0m: \u001b[1;36m1.96\u001b[0m,\n",
                                   "    \u001b[32m'Kappa3'\u001b[0m: \u001b[1;36m1.9600000000000033\u001b[0m,\n",
                                   "    \u001b[32m'LabuteASA'\u001b[0m: \u001b[1;36m20.444083839238875\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA1'\u001b[0m: \u001b[1;36m5.733667477162185\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA10'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA11'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA12'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA13'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA14'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA2'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA3'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA4'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA5'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA6'\u001b[0m: \u001b[1;36m6.923737199690624\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA7'\u001b[0m: \u001b[1;36m6.544756405912575\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA8'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'PEOE_VSA9'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA1'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA10'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA2'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA3'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA4'\u001b[0m: \u001b[1;36m5.733667477162185\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA5'\u001b[0m: \u001b[1;36m6.923737199690624\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA6'\u001b[0m: \u001b[1;36m6.544756405912575\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA7'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA8'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SMR_VSA9'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA1'\u001b[0m: \u001b[1;36m5.733667477162185\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA10'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA11'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA12'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA2'\u001b[0m: \u001b[1;36m6.544756405912575\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA3'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA4'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA5'\u001b[0m: \u001b[1;36m6.923737199690624\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA6'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA7'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA8'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'SlogP_VSA9'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'TPSA'\u001b[0m: \u001b[1;36m26.02\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA1'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA10'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA11'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA2'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA3'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA4'\u001b[0m: \u001b[1;36m6.544756405912575\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA5'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA6'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA7'\u001b[0m: \u001b[1;36m6.923737199690624\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA8'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'EState_VSA9'\u001b[0m: \u001b[1;36m5.733667477162185\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState1'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState10'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState2'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState3'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState4'\u001b[0m: \u001b[1;36m4.847222222222222\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState5'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState6'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState7'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState8'\u001b[0m: \u001b[1;36m2.6527777777777777\u001b[0m,\n",
                                   "    \u001b[32m'VSA_EState9'\u001b[0m: \u001b[1;36m0.0\u001b[0m,\n",
                                   "    \u001b[32m'FractionCSP3'\u001b[0m: \u001b[1;36m1.0\u001b[0m,\n",
                                   "    \u001b[32m'HeavyAtomCount'\u001b[0m: \u001b[1;36m3\u001b[0m,\n",
                                   "    \u001b[32m'NHOHCount'\u001b[0m: \u001b[1;36m2\u001b[0m,\n",
                                   "    \u001b[32m'NOCount'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'NumAliphaticCarbocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumAliphaticHeterocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumAliphaticRings'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumAromaticCarbocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumAromaticHeterocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumAromaticRings'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumHAcceptors'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'NumHDonors'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'NumHeteroatoms'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'NumRotatableBonds'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumSaturatedCarbocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumSaturatedHeterocycles'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'NumSaturatedRings'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'RingCount'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'MolLogP'\u001b[0m: \u001b[1;36m-0.03499999999999981\u001b[0m,\n",
                                   "    \u001b[32m'MolMR'\u001b[0m: \u001b[1;36m14.728400000000002\u001b[0m,\n",
                                   "    \u001b[32m'fr_Al_COO'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Al_OH'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Al_OH_noTert'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_ArN'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ar_COO'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ar_N'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ar_NH'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ar_OH'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_COO'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_COO2'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_C_O'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_C_O_noCOO'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_C_S'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_HOCCN'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Imine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_NH0'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_NH1'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_NH2'\u001b[0m: \u001b[1;36m1\u001b[0m,\n",
                                   "    \u001b[32m'fr_N_O'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ndealkylation1'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Ndealkylation2'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_Nhpyrrole'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_SH'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_aldehyde'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_alkyl_carbamate'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_alkyl_halide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_allylic_oxid'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_amide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_amidine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_aniline'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_aryl_methyl'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_azide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_azo'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_barbitur'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_benzene'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_benzodiazepine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_bicyclic'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_diazo'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_dihydropyridine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_epoxide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_ester'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_ether'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_furan'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_guanido'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_halogen'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_hdrzine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_hdrzone'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_imidazole'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_imide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_isocyan'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_isothiocyan'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_ketone'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_ketone_Topliss'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_lactam'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_lactone'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_methoxy'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_morpholine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_nitrile'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_nitro'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_nitro_arom'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_nitro_arom_nonortho'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_nitroso'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_oxazole'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_oxime'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_para_hydroxylation'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_phenol'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_phenol_noOrthoHbond'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_phos_acid'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_phos_ester'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_piperdine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_piperzine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_priamide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_prisulfonamd'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_pyridine'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_quatN'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_sulfide'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_sulfonamd'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_sulfone'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_term_acetylene'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_tetrazole'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_thiazole'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_thiocyan'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_thiophene'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_unbrch_alkane'\u001b[0m: \u001b[1;36m0\u001b[0m,\n",
                                   "    \u001b[32m'fr_urea'\u001b[0m: \u001b[1;36m0\u001b[0m\n",
                                   "\u001b[1m}\u001b[0m\n"
                              ]
                         },
                         "metadata": {},
                         "output_type": "display_data"
                    }
               ],
               "source": [
                    "config = gm.MoleculeGraphConfig(\n",
                    "    graph_metadata_functions=[\n",
                    "        gm.mol_descriptors\n",
                    "    ]\n",
                    ")\n",
                    "graph = gm.construct_graph(path=\"../tests/molecule/test_data/short_test.mol2\", config=config)\n",
                    "\n",
                    "print(graph.graph)"
               ]
          },
          {
               "cell_type": "code",
               "execution_count": null,
               "metadata": {},
               "outputs": [],
               "source": []
          }
     ],
     "metadata": {
          "interpreter": {
               "hash": "18b92dcb3aeecaafcda3e696c227fe0e653d0ebba9b1df5f8e7485b6c09cf261"
          },
          "kernelspec": {
               "display_name": "Python 3.8.10 ('graphein-dev-test')",
               "language": "python",
               "name": "python3"
          },
          "language_info": {
               "codemirror_mode": {
                    "name": "ipython",
                    "version": 3
               },
               "file_extension": ".py",
               "mimetype": "text/x-python",
               "name": "python",
               "nbconvert_exporter": "python",
               "pygments_lexer": "ipython3",
               "version": "3.8.10"
          },
          "orig_nbformat": 4
     },
     "nbformat": 4,
     "nbformat_minor": 2
}
